iterations/neb0_image05_iter47_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 18:44:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.064- 13 2.37 3 2.37 24 2.37 19 2.39
2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39
4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36
5 0.855 0.541 0.437- 51 1.68 27 2.35 6 2.36 18 2.38
6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.35 9 2.36 30 2.36 16 2.38
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.459 0.192- 4 2.35 28 2.35 7 2.36 6 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39
11 0.327 0.655 0.517- 76 1.59 43 1.60 78 1.61 74 1.77
12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39
13 0.849 0.384 0.938- 7 2.35 35 2.35 15 2.35 1 2.37
14 0.099 0.309 0.693- 12 2.36 32 2.37 15 2.37 21 2.40
15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39
16 0.850 0.538 0.947- 55 1.69 37 2.36 17 2.36 7 2.38
17 0.104 0.542 0.824- 48 1.67 36 2.33 16 2.36 20 2.40
18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39
20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40
22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39
23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38
24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.36
26 0.354 0.537 0.430- 43 1.70 6 2.34 27 2.34 38 2.37
27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37
28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.35 30 2.35
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36
34 0.599 0.308 0.693- 12 2.36 32 2.37 35 2.37 41 2.39
35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39
36 0.349 0.536 0.952- 47 1.69 17 2.33 37 2.34 28 2.35
37 0.596 0.540 0.824- 56 1.69 36 2.34 16 2.36 40 2.39
38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.37 23 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39
40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.39 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.609 0.659 0.736- 77 1.58 75 1.60 56 1.60 74 1.76
43 0.353 0.592 0.521- 11 1.60 26 1.70
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.69
48 0.139 0.601 0.759- 63 0.97 17 1.67
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.529- 66 0.97 5 1.68
52 0.613 0.591 0.213- 67 1.01 27 1.69
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.69
56 0.590 0.596 0.741- 42 1.60 37 1.69
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.593 0.106- 47 1.01
63 0.036 0.620 0.731- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.941 0.621 0.518- 51 0.97
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.423 0.755 0.662- 79 0.94
74 0.482 0.686 0.615- 80 1.46 42 1.76 11 1.77
75 0.805 0.679 0.718- 42 1.60
76 0.342 0.680 0.383- 11 1.59
77 0.544 0.684 0.862- 42 1.58
78 0.134 0.671 0.562- 11 1.61
79 0.415 0.791 0.682- 73 0.94
80 0.604 0.714 0.535- 74 1.46
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848658130 0.307390510 0.063640900
0.849432440 0.385153110 0.443959180
0.098624120 0.307264870 0.192319490
0.098748410 0.383437350 0.318231450
0.855212360 0.540534250 0.436568400
0.102747310 0.537425490 0.307685440
0.849707190 0.458946490 0.064980840
0.845137270 0.229514690 0.442012760
0.099481780 0.458577250 0.191639570
0.094979900 0.228754080 0.314069390
0.327161550 0.654990690 0.516715220
0.849064450 0.307870210 0.565288360
0.849252560 0.383856430 0.938358200
0.099030860 0.308553060 0.693270610
0.099697580 0.386882680 0.813349080
0.849513870 0.538157710 0.947041140
0.104091250 0.542237920 0.824163130
0.850526050 0.463814550 0.563775560
0.845053850 0.228730750 0.942537890
0.098968180 0.465906360 0.692429060
0.095218580 0.229618580 0.815133780
0.348754410 0.307418250 0.063674980
0.348771030 0.385402050 0.443569200
0.598688080 0.307407740 0.192359460
0.599530900 0.383537400 0.318690160
0.354326950 0.537291060 0.430448090
0.607104970 0.538329590 0.308710210
0.350814810 0.458359060 0.067699490
0.345034000 0.229380000 0.441832630
0.601187160 0.459093160 0.193115730
0.595101580 0.228975580 0.314194890
0.348653460 0.307892180 0.564882300
0.349695850 0.383999690 0.938969600
0.598730220 0.308219930 0.692794680
0.599233310 0.386145260 0.813165200
0.348921200 0.536482510 0.951500100
0.595701750 0.539558940 0.824271310
0.348995060 0.463663140 0.564776920
0.345182200 0.228714560 0.942657790
0.600007940 0.464499710 0.690807710
0.595045310 0.229466980 0.814945290
0.608660540 0.659094850 0.735578660
0.352718150 0.592341160 0.520689560
0.111262650 0.590207560 0.212548830
0.334300310 0.177916830 0.540793690
0.083991150 0.176924930 0.216163900
0.363352710 0.589113670 0.046097830
0.138878330 0.600926610 0.758635880
0.334123900 0.177014760 0.040898070
0.084356310 0.178712880 0.714632100
0.851828140 0.593629710 0.528923820
0.613255910 0.590879640 0.213086840
0.834123070 0.178125260 0.541137060
0.584297670 0.177203260 0.216139780
0.860890750 0.590254110 0.044157680
0.589521120 0.596039160 0.740862750
0.834202430 0.177044810 0.040792510
0.584198420 0.178429530 0.714844160
0.012279510 0.593074260 0.151146360
0.933235890 0.175081050 0.601526830
0.182859500 0.173662160 0.155789480
0.263331720 0.593456440 0.105619120
0.036232990 0.619889460 0.730620400
0.933040100 0.173771610 0.101198180
0.183632910 0.175415150 0.654429900
0.940727490 0.620709130 0.518333120
0.513294110 0.593320710 0.152278740
0.433339820 0.174763230 0.601186050
0.683109000 0.173912820 0.155733850
0.761944070 0.593803970 0.105162890
0.432974960 0.173798330 0.101289210
0.683412990 0.175257410 0.654552450
0.423313620 0.755306900 0.662382300
0.481674560 0.685635370 0.615253170
0.805491070 0.678524650 0.717574240
0.341826730 0.679713460 0.382692850
0.543994850 0.683635180 0.861878210
0.134459700 0.671125590 0.562036550
0.414510570 0.791366990 0.682055420
0.603607030 0.713897910 0.535293640
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84865813 0.30739051 0.06364090
0.84943244 0.38515311 0.44395918
0.09862412 0.30726487 0.19231949
0.09874841 0.38343735 0.31823145
0.85521236 0.54053425 0.43656840
0.10274731 0.53742549 0.30768544
0.84970719 0.45894649 0.06498084
0.84513727 0.22951469 0.44201276
0.09948178 0.45857725 0.19163957
0.09497990 0.22875408 0.31406939
0.32716155 0.65499069 0.51671522
0.84906445 0.30787021 0.56528836
0.84925256 0.38385643 0.93835820
0.09903086 0.30855306 0.69327061
0.09969758 0.38688268 0.81334908
0.84951387 0.53815771 0.94704114
0.10409125 0.54223792 0.82416313
0.85052605 0.46381455 0.56377556
0.84505385 0.22873075 0.94253789
0.09896818 0.46590636 0.69242906
0.09521858 0.22961858 0.81513378
0.34875441 0.30741825 0.06367498
0.34877103 0.38540205 0.44356920
0.59868808 0.30740774 0.19235946
0.59953090 0.38353740 0.31869016
0.35432695 0.53729106 0.43044809
0.60710497 0.53832959 0.30871021
0.35081481 0.45835906 0.06769949
0.34503400 0.22938000 0.44183263
0.60118716 0.45909316 0.19311573
0.59510158 0.22897558 0.31419489
0.34865346 0.30789218 0.56488230
0.34969585 0.38399969 0.93896960
0.59873022 0.30821993 0.69279468
0.59923331 0.38614526 0.81316520
0.34892120 0.53648251 0.95150010
0.59570175 0.53955894 0.82427131
0.34899506 0.46366314 0.56477692
0.34518220 0.22871456 0.94265779
0.60000794 0.46449971 0.69080771
0.59504531 0.22946698 0.81494529
0.60866054 0.65909485 0.73557866
0.35271815 0.59234116 0.52068956
0.11126265 0.59020756 0.21254883
0.33430031 0.17791683 0.54079369
0.08399115 0.17692493 0.21616390
0.36335271 0.58911367 0.04609783
0.13887833 0.60092661 0.75863588
0.33412390 0.17701476 0.04089807
0.08435631 0.17871288 0.71463210
0.85182814 0.59362971 0.52892382
0.61325591 0.59087964 0.21308684
0.83412307 0.17812526 0.54113706
0.58429767 0.17720326 0.21613978
0.86089075 0.59025411 0.04415768
0.58952112 0.59603916 0.74086275
0.83420243 0.17704481 0.04079251
0.58419842 0.17842953 0.71484416
0.01227951 0.59307426 0.15114636
0.93323589 0.17508105 0.60152683
0.18285950 0.17366216 0.15578948
0.26333172 0.59345644 0.10561912
0.03623299 0.61988946 0.73062040
0.93304010 0.17377161 0.10119818
0.18363291 0.17541515 0.65442990
0.94072749 0.62070913 0.51833312
0.51329411 0.59332071 0.15227874
0.43333982 0.17476323 0.60118605
0.68310900 0.17391282 0.15573385
0.76194407 0.59380397 0.10516289
0.43297496 0.17379833 0.10128921
0.68341299 0.17525741 0.65455245
0.42331362 0.75530690 0.66238230
0.48167456 0.68563537 0.61525317
0.80549107 0.67852465 0.71757424
0.34182673 0.67971346 0.38269285
0.54399485 0.68363518 0.86187821
0.13445970 0.67112559 0.56203655
0.41451057 0.79136699 0.68205542
0.60360703 0.71389791 0.53529364
position of ions in cartesian coordinates (Angst):
6.50335212 7.78503353 0.68969298
6.50928573 9.75446469 4.81130106
0.75576649 7.78185155 2.08421632
0.75671894 9.71101101 3.44875696
6.55357784 13.68967852 4.73120526
0.78736291 13.61094544 3.33446711
6.51139117 11.62337060 0.70421426
6.47637141 5.81273494 4.79020720
0.76233883 11.61401915 2.07684785
0.72784047 5.79347158 3.40365164
2.50707167 16.58842521 5.59977719
6.50646579 7.79718251 6.12617693
6.50790729 9.72162472 10.16923179
0.75888338 7.81447651 7.51315385
0.76399253 9.79826813 8.81447545
6.50990974 13.62948980 10.26333106
0.79766166 13.73282601 8.93167012
6.51766617 11.74666006 6.10978233
6.47573216 5.79288072 10.21452817
0.75840306 11.79963765 7.50403375
0.72966950 5.81536608 8.83381671
2.67253992 7.78573608 0.69006231
2.67266728 9.76076940 4.80707475
4.58780663 7.78546990 2.08464948
4.59426524 9.71354490 3.45372812
2.71524285 13.60754084 4.66487787
4.65230610 13.63384286 3.34557281
2.68832897 11.60849323 0.73367697
2.64403005 5.80932376 4.78825509
4.60695733 11.62708519 2.09284538
4.56032292 5.79908133 3.40501171
2.67176633 7.79773893 6.12177635
2.67975427 9.72525295 10.17585769
4.58812955 7.80603959 7.50799607
4.59198478 9.77959208 8.81248270
2.67381805 13.58706334 10.31165397
4.56492208 13.66497763 8.93284250
2.67438404 11.74282542 6.12063432
2.64516572 5.79247069 10.21582756
4.59792085 11.76401256 7.48646276
4.55989172 5.81152663 8.83177399
4.66422658 16.69236799 7.97165719
2.70291446 15.00175069 5.64284814
0.85261681 14.94771471 2.30344693
2.56177671 4.50595722 5.86072182
0.64363258 4.48083616 2.34262439
2.78440815 14.92001063 0.49957417
1.06423853 15.21918751 8.22153428
2.56042486 4.48311121 0.44322302
0.64643084 4.52611814 7.74465387
6.52764422 15.03438476 5.73208496
4.69944136 14.96473594 2.30927749
6.39196850 4.51123596 5.86444301
4.47753147 4.48788520 2.34236299
6.59709191 14.94889364 0.47854826
4.51755929 15.09540697 8.02892225
6.39257664 4.48387227 0.44207904
4.47677091 4.51894196 7.74695202
0.09409911 15.02031732 1.63801240
7.15147995 4.43413769 6.51890265
1.40127063 4.39820260 1.68833110
2.01793730 15.02999649 1.14462186
0.27765703 15.69944444 7.91792324
7.14997959 4.40097455 1.09671099
1.40719735 4.44259917 7.09222698
7.20888883 15.72020357 5.61731079
3.93342409 15.02655897 1.65028430
3.32072637 4.42608852 6.51520953
5.23473258 4.40455086 1.68772822
5.83885360 15.03879811 1.13967758
3.31793042 4.40165127 1.09769750
5.23706208 4.43860422 7.09355508
3.24389460 19.12905361 7.17840920
3.69112032 17.36453851 6.66765857
6.17255862 17.18445099 7.77653861
2.61945241 17.21455903 4.14734192
4.16868694 17.31388130 9.34039825
1.03037813 16.99706092 6.09093622
3.17643595 20.04231866 7.39161192
4.62550103 18.08032125 5.80111635
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2364
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100690E+04 (-0.1160474E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37302.63337918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31194883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02346271
eigenvalues EBANDS = -533.96104764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.68960262 eV
energy without entropy = 2100.71306533 energy(sigma->0) = 2100.69742352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2239038E+04 (-0.2147881E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37302.63337918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31194883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00348310
eigenvalues EBANDS = -2773.02639522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.34879915 eV
energy without entropy = -138.35228225 energy(sigma->0) = -138.34996018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3241251E+03 (-0.3209148E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37302.63337918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31194883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00326279
eigenvalues EBANDS = -3097.15127237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.47389661 eV
energy without entropy = -462.47715940 energy(sigma->0) = -462.47498420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1239989E+02 (-0.1233451E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37302.63337918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31194883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00355791
eigenvalues EBANDS = -3109.55146224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.87379137 eV
energy without entropy = -474.87734928 energy(sigma->0) = -474.87497734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4704217E+00 (-0.4699465E+00)
number of electron 325.9999963 magnetization
augmentation part 11.8302317 magnetization
Broyden mixing:
rms(total) = 0.42145E+01 rms(broyden)= 0.42105E+01
rms(prec ) = 0.43689E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37302.63337918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.31194883
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00357057
eigenvalues EBANDS = -3110.02189661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.34421307 eV
energy without entropy = -475.34778365 energy(sigma->0) = -475.34540326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2929425E+02 (-0.1259883E+02)
number of electron 325.9999969 magnetization
augmentation part 9.4937186 magnetization
Broyden mixing:
rms(total) = 0.24851E+01 rms(broyden)= 0.24842E+01
rms(prec ) = 0.25116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37695.96548606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.19308492
PAW double counting = 19893.55980973 -19224.10239930
entropy T*S EENTRO = 0.00400420
eigenvalues EBANDS = -2706.52904283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04996471 eV
energy without entropy = -446.05396891 energy(sigma->0) = -446.05129945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1571967E+00 (-0.1573977E+01)
number of electron 325.9999970 magnetization
augmentation part 8.9363295 magnetization
Broyden mixing:
rms(total) = 0.10519E+01 rms(broyden)= 0.10517E+01
rms(prec ) = 0.10768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
1.1966 1.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37764.30723136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.05375202
PAW double counting = 28239.82286230 -27570.43034786
entropy T*S EENTRO = 0.00336029
eigenvalues EBANDS = -2644.13962146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.20716144 eV
energy without entropy = -446.21052173 energy(sigma->0) = -446.20828153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.4979028E+00 (-0.1832839E+00)
number of electron 325.9999969 magnetization
augmentation part 9.1576335 magnetization
Broyden mixing:
rms(total) = 0.44911E+00 rms(broyden)= 0.44906E+00
rms(prec ) = 0.46243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
1.0387 1.0387 2.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37779.60674810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00823115
PAW double counting = 31606.80651888 -30937.17737046
entropy T*S EENTRO = 0.00321095
eigenvalues EBANDS = -2630.53316565
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70925861 eV
energy without entropy = -445.71246955 energy(sigma->0) = -445.71032892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4708861E-01 (-0.5122815E-01)
number of electron 325.9999970 magnetization
augmentation part 9.2125229 magnetization
Broyden mixing:
rms(total) = 0.84568E-01 rms(broyden)= 0.84538E-01
rms(prec ) = 0.89761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
2.5041 1.0944 1.0944 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37827.01052951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15605538
PAW double counting = 34655.76163782 -33986.34142435
entropy T*S EENTRO = 0.00323671
eigenvalues EBANDS = -2587.02121067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66216999 eV
energy without entropy = -445.66540670 energy(sigma->0) = -445.66324890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8988671E-02 (-0.1274431E-01)
number of electron 325.9999970 magnetization
augmentation part 9.1684759 magnetization
Broyden mixing:
rms(total) = 0.50339E-01 rms(broyden)= 0.50296E-01
rms(prec ) = 0.53882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.3829 1.7987 0.9957 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37838.14320827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91883294
PAW double counting = 35038.89001840 -34369.41958512
entropy T*S EENTRO = 0.00322781
eigenvalues EBANDS = -2576.71050906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67115866 eV
energy without entropy = -445.67438647 energy(sigma->0) = -445.67223460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3852329E-02 (-0.2019263E-02)
number of electron 325.9999970 magnetization
augmentation part 9.1839494 magnetization
Broyden mixing:
rms(total) = 0.18148E-01 rms(broyden)= 0.18133E-01
rms(prec ) = 0.21717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
2.5523 1.9593 1.1787 0.9751 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37837.02219335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77235064
PAW double counting = 34868.41236933 -34198.81640469
entropy T*S EENTRO = 0.00321287
eigenvalues EBANDS = -2577.81441043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67501099 eV
energy without entropy = -445.67822386 energy(sigma->0) = -445.67608195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2308260E-02 (-0.6134676E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1863296 magnetization
Broyden mixing:
rms(total) = 0.10969E-01 rms(broyden)= 0.10964E-01
rms(prec ) = 0.14046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.7868 2.4446 0.9413 1.1156 1.1156 1.0556 1.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37840.05963027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95412888
PAW double counting = 34874.37576223 -34204.78260039
entropy T*S EENTRO = 0.00321218
eigenvalues EBANDS = -2574.95825651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67731925 eV
energy without entropy = -445.68053143 energy(sigma->0) = -445.67838998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2164442E-02 (-0.2931583E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1804310 magnetization
Broyden mixing:
rms(total) = 0.65010E-02 rms(broyden)= 0.64949E-02
rms(prec ) = 0.88056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
2.6828 2.2749 1.1659 1.0041 1.1098 1.1098 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.03013985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04744977
PAW double counting = 34853.67635448 -34184.07443070
entropy T*S EENTRO = 0.00320785
eigenvalues EBANDS = -2573.09198987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67948369 eV
energy without entropy = -445.68269154 energy(sigma->0) = -445.68055298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.8084504E-03 (-0.4417614E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1828087 magnetization
Broyden mixing:
rms(total) = 0.44258E-02 rms(broyden)= 0.44238E-02
rms(prec ) = 0.68981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
2.8202 2.2480 1.6106 1.1254 1.1254 1.0310 1.0310 0.9783 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37841.91093476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03936722
PAW double counting = 34848.35551231 -34178.75674336
entropy T*S EENTRO = 0.00320803
eigenvalues EBANDS = -2573.20076622
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68029214 eV
energy without entropy = -445.68350017 energy(sigma->0) = -445.68136149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2135420E-02 (-0.4578175E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1825305 magnetization
Broyden mixing:
rms(total) = 0.29234E-02 rms(broyden)= 0.29214E-02
rms(prec ) = 0.46113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
3.3738 2.3474 2.3474 1.0171 1.0171 1.0738 1.0738 1.1092 0.9021 0.7589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.59787651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07168654
PAW double counting = 34837.11953569 -34167.53004046
entropy T*S EENTRO = 0.00320749
eigenvalues EBANDS = -2572.53900494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68242757 eV
energy without entropy = -445.68563505 energy(sigma->0) = -445.68349673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2023056E-02 (-0.3480990E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1831778 magnetization
Broyden mixing:
rms(total) = 0.26385E-02 rms(broyden)= 0.26375E-02
rms(prec ) = 0.33517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
3.8847 2.5722 2.3553 1.0268 1.0268 1.0575 1.0575 1.1882 0.9684 0.9684
0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.83097304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07759503
PAW double counting = 34827.89505136 -34158.30735354
entropy T*S EENTRO = 0.00320647
eigenvalues EBANDS = -2572.31204152
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68445062 eV
energy without entropy = -445.68765709 energy(sigma->0) = -445.68551944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1080308E-02 (-0.2619103E-04)
number of electron 325.9999970 magnetization
augmentation part 9.1847405 magnetization
Broyden mixing:
rms(total) = 0.18378E-02 rms(broyden)= 0.18363E-02
rms(prec ) = 0.22170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
4.3576 2.6204 2.3053 1.2893 1.2893 1.0301 1.0301 1.0265 1.0265 0.9248
0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.66581163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07055511
PAW double counting = 34832.53441497 -34162.94311720
entropy T*S EENTRO = 0.00320641
eigenvalues EBANDS = -2572.47484321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68553093 eV
energy without entropy = -445.68873734 energy(sigma->0) = -445.68659973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5018000E-03 (-0.9567010E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1841534 magnetization
Broyden mixing:
rms(total) = 0.16469E-02 rms(broyden)= 0.16457E-02
rms(prec ) = 0.18625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
5.2006 2.7931 2.3463 2.1026 1.0381 1.0381 1.0174 1.0174 1.0618 1.0618
0.8922 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.58946502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07256745
PAW double counting = 34840.73291574 -34171.14210799
entropy T*S EENTRO = 0.00320644
eigenvalues EBANDS = -2572.55321398
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68603273 eV
energy without entropy = -445.68923917 energy(sigma->0) = -445.68710154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2800029E-03 (-0.4396730E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1840978 magnetization
Broyden mixing:
rms(total) = 0.89999E-03 rms(broyden)= 0.89953E-03
rms(prec ) = 0.10307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6878
6.0726 2.9407 2.3368 2.3368 1.0782 1.0782 0.9712 0.9712 0.9882 0.9882
1.0468 0.8903 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.41367507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06840744
PAW double counting = 34844.43625634 -34174.84508066
entropy T*S EENTRO = 0.00320672
eigenvalues EBANDS = -2572.72549213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68631273 eV
energy without entropy = -445.68951945 energy(sigma->0) = -445.68738164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.9253751E-04 (-0.2991341E-05)
number of electron 325.9999970 magnetization
augmentation part 9.1838225 magnetization
Broyden mixing:
rms(total) = 0.69181E-03 rms(broyden)= 0.69114E-03
rms(prec ) = 0.77544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
6.3962 3.0375 2.3596 2.3596 1.0232 1.0232 1.0603 1.0603 1.0643 1.0643
1.0052 1.0052 0.9442 0.9442 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.32530985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06757687
PAW double counting = 34844.77527147 -34175.18414087
entropy T*S EENTRO = 0.00320684
eigenvalues EBANDS = -2572.81307437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68640527 eV
energy without entropy = -445.68961211 energy(sigma->0) = -445.68747422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5094914E-04 (-0.7003299E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1837931 magnetization
Broyden mixing:
rms(total) = 0.47299E-03 rms(broyden)= 0.47287E-03
rms(prec ) = 0.53970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
7.0202 3.0112 2.3605 2.3605 1.3280 1.3280 1.0384 1.0384 1.0307 1.0307
0.9175 0.9175 1.0771 0.8481 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.24542275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06645232
PAW double counting = 34844.33988432 -34174.74796120
entropy T*S EENTRO = 0.00320683
eigenvalues EBANDS = -2572.89268038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68645622 eV
energy without entropy = -445.68966305 energy(sigma->0) = -445.68752516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4109192E-04 (-0.4079968E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1837456 magnetization
Broyden mixing:
rms(total) = 0.33057E-03 rms(broyden)= 0.33044E-03
rms(prec ) = 0.38399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
7.2813 3.2012 2.3811 2.2277 1.8394 1.0242 1.0242 1.0459 1.0459 1.0987
1.0987 1.1500 1.1500 0.9263 0.9263 0.8917 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.18599410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06657078
PAW double counting = 34843.14716320 -34173.55517920
entropy T*S EENTRO = 0.00320679
eigenvalues EBANDS = -2572.95232941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68649731 eV
energy without entropy = -445.68970410 energy(sigma->0) = -445.68756624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3528222E-04 (-0.2712463E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1837331 magnetization
Broyden mixing:
rms(total) = 0.19820E-03 rms(broyden)= 0.19809E-03
rms(prec ) = 0.23356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7481
7.6241 3.4884 2.7038 2.1355 2.1355 1.3473 1.3473 1.0559 1.0559 1.0554
1.0554 0.9711 0.9711 1.0028 0.9342 0.8964 0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.10218787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06584694
PAW double counting = 34842.21505080 -34172.62324437
entropy T*S EENTRO = 0.00320676
eigenvalues EBANDS = -2573.03526948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68653259 eV
energy without entropy = -445.68973936 energy(sigma->0) = -445.68760151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2084481E-04 (-0.3648867E-06)
number of electron 325.9999970 magnetization
augmentation part 9.1837425 magnetization
Broyden mixing:
rms(total) = 0.22407E-03 rms(broyden)= 0.22392E-03
rms(prec ) = 0.24119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7344
7.7378 3.7777 2.8218 2.2958 2.2958 1.0673 1.0673 1.0773 1.0773 1.0284
1.0284 1.1198 1.1198 0.9189 0.9189 0.9768 0.8836 0.8836 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.03983085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06551707
PAW double counting = 34841.61373127 -34172.02212090
entropy T*S EENTRO = 0.00320675
eigenvalues EBANDS = -2573.09712140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68655344 eV
energy without entropy = -445.68976018 energy(sigma->0) = -445.68762235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.6765858E-05 (-0.8585042E-07)
number of electron 325.9999970 magnetization
augmentation part 9.1837425 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23126.90819043
-Hartree energ DENC = -37842.01506268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06527982
PAW double counting = 34841.38756438 -34171.79570355
entropy T*S EENTRO = 0.00320673
eigenvalues EBANDS = -2573.12190955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68656020 eV
energy without entropy = -445.68976693 energy(sigma->0) = -445.68762911
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.3016 2 -89.3429 3 -89.3000 4 -89.3198 5 -89.6463
6 -89.6139 7 -89.2239 8 -89.6536 9 -89.2195 10 -89.6491
11 -91.4248 12 -89.2615 13 -89.3116 14 -89.2756 15 -89.3754
16 -89.6057 17 -89.5861 18 -89.3390 19 -89.6454 20 -89.3593
21 -89.6561 22 -89.2972 23 -89.3582 24 -89.3003 25 -89.3189
26 -89.8213 27 -89.5963 28 -89.1836 29 -89.6555 30 -89.2140
31 -89.6461 32 -89.2664 33 -89.3176 34 -89.2733 35 -89.3690
36 -89.5070 37 -89.8176 38 -89.3747 39 -89.6436 40 -89.3944
41 -89.6554 42 -91.2245 43 -76.9145 44 -76.5147 45 -76.4670
46 -76.4723 47 -76.4411 48 -76.4438 49 -76.4709 50 -76.4716
51 -76.4787 52 -76.4806 53 -76.4623 54 -76.4682 55 -76.4841
56 -76.8039 57 -76.4717 58 -76.4656 59 -39.7160 60 -39.7760
61 -39.8088 62 -39.7022 63 -40.5059 64 -39.8072 65 -39.7781
66 -40.5697 67 -39.6518 68 -39.7827 69 -39.8059 70 -39.6953
71 -39.8083 72 -39.7739 73 -39.8305 74 -70.9224 75 -81.5110
76 -81.4570 77 -81.1630 78 -81.7828 79 -79.2830 80 -81.7614
E-fermi : -0.0783 XC(G=0): -5.5313 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2190 2.00000
2 -26.0382 2.00000
3 -25.7794 2.00000
4 -25.4915 2.00000
5 -25.2449 2.00000
6 -23.7315 2.00000
7 -21.2761 2.00000
8 -21.2015 2.00000
9 -21.1585 2.00000
10 -21.0036 2.00000
11 -20.8307 2.00000
12 -20.7852 2.00000
13 -20.7364 2.00000
14 -20.7071 2.00000
15 -20.6851 2.00000
16 -20.6730 2.00000
17 -20.6717 2.00000
18 -20.6678 2.00000
19 -20.6650 2.00000
20 -20.2339 2.00000
21 -20.1724 2.00000
22 -20.1482 2.00000
23 -16.3744 2.00000
24 -11.8739 2.00000
25 -11.2604 2.00000
26 -11.0238 2.00000
27 -10.8059 2.00000
28 -10.7400 2.00000
29 -10.5886 2.00000
30 -10.3557 2.00000
31 -10.2888 2.00000
32 -10.1879 2.00000
33 -10.0694 2.00000
34 -9.8863 2.00000
35 -9.8735 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.129 26.693 0.002 0.001 0.000 0.003 0.001 0.000
26.693 37.251 0.002 0.001 0.000 0.004 0.002 0.000
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0.000 0.000 -0.000 -0.000 7.992 -0.000 -0.000 14.912
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29293.57735-34647.69176 28480.95697 97.34646 -35.46278 -48.99559
Hartree 33693.04939-28379.02089 32527.89872 25.34390 10.27202 7.60524
E(xc) -1328.78195 -1329.87859 -1327.67400 0.30697 -0.05022 -0.21750
Local -67242.36283 58764.28195-65243.02903 -113.76380 13.70108 24.17344
n-local 903.88555 904.98870 904.52688 1.83294 -3.92403 0.02801
augment -25.23634 -20.37309 -22.47127 -1.23246 1.19698 2.62705
Kinetic 4561.72821 4544.09753 4515.05931 -10.67981 14.07857 13.69939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4160535 -19.0394937 -20.1757805 -0.8457983 -0.1883757 -1.0799516
in kB 0.3169317 -14.5034713 -15.3690460 -0.6442929 -0.1434965 -0.8226609
external PRESSURE = -9.8518618 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50335 7.78503 0.68969 0.001734 0.007143 -0.034195
6.50929 9.75446 4.81130 -0.010965 0.013506 0.039358
0.75577 7.78185 2.08422 0.004561 0.000160 0.037862
0.75672 9.71101 3.44876 -0.004522 0.014161 -0.023832
6.55358 13.68968 4.73121 0.003671 -0.061098 -0.017157
0.78736 13.61095 3.33447 -0.075484 -0.083024 -0.011281
6.51139 11.62337 0.70421 -0.010829 0.032432 -0.065650
6.47637 5.81273 4.79021 -0.000481 0.018878 -0.002581
0.76234 11.61402 2.07685 -0.044826 -0.001985 0.004064
0.72784 5.79347 3.40365 0.001421 0.020525 0.009210
2.50707 16.58843 5.59978 0.216546 0.364137 0.288390
6.50647 7.79718 6.12618 0.005267 -0.001907 -0.033638
6.50791 9.72162 10.16923 0.010639 0.032910 0.026593
0.75888 7.81448 7.51315 0.010065 0.020444 0.046080
0.76399 9.79827 8.81448 -0.002356 -0.012825 -0.058434
6.50991 13.62949 10.26333 0.125867 -0.010278 -0.035811
0.79766 13.73283 8.93167 -0.046067 -0.245764 0.179267
6.51767 11.74666 6.10978 -0.004752 -0.021414 -0.061434
6.47573 5.79288 10.21453 0.003131 0.019462 -0.007324
0.75840 11.79964 7.50403 0.008357 -0.042187 0.057242
0.72967 5.81537 8.83382 0.003341 0.034501 -0.006380
2.67254 7.78574 0.69006 -0.003750 -0.006789 -0.037423
2.67267 9.76077 4.80707 0.014291 -0.028406 0.028993
4.58781 7.78547 2.08465 0.001667 0.021157 0.046854
4.59427 9.71354 3.45373 0.001109 0.037803 -0.029919
2.71524 13.60754 4.66488 -0.027606 0.296899 0.216815
4.65231 13.63384 3.34557 0.035868 -0.050203 0.021256
2.68833 11.60849 0.73368 0.014866 -0.029297 0.001163
2.64403 5.80932 4.78826 -0.000400 0.028733 0.000503
4.60696 11.62709 2.09285 0.057075 -0.020984 -0.017768
4.56032 5.79908 3.40501 -0.001244 0.014143 0.009283
2.67177 7.79774 6.12178 -0.003528 -0.002844 -0.041600
2.67975 9.72525 10.17586 -0.014860 -0.006135 0.017756
4.58813 7.80604 7.50800 -0.004391 0.002987 0.032883
4.59198 9.77959 8.81248 -0.001427 0.005091 -0.050005
2.67382 13.58706 10.31165 0.091826 -0.049318 -0.008337
4.56492 13.66498 8.93284 0.094824 0.189394 -0.157665
2.67438 11.74283 6.12063 -0.011574 -0.141945 -0.037560
2.64517 5.79247 10.21583 -0.003084 0.019943 -0.005886
4.59792 11.76401 7.48646 -0.001933 -0.023024 0.090207
4.55989 5.81153 8.83177 -0.001396 0.026093 -0.000475
4.66423 16.69237 7.97166 0.027126 -0.099311 0.053832
2.70291 15.00175 5.64285 -0.150772 -0.326010 -0.406431
0.85262 14.94771 2.30345 -0.016977 -0.008809 -0.017999
2.56178 4.50596 5.86072 0.009103 0.015631 0.013428
0.64363 4.48084 2.34262 0.008071 0.011295 -0.011944
2.78441 14.92001 0.49957 0.018059 0.035979 0.077447
1.06424 15.21919 8.22153 -0.055263 -0.155264 0.005296
2.56042 4.48311 0.44322 0.008249 0.007854 0.012845
0.64643 4.52612 7.74465 0.009373 0.011019 -0.008695
6.52764 15.03438 5.73208 -0.063556 -0.086782 0.005116
4.69944 14.96474 2.30928 -0.018664 -0.038650 0.007759
6.39197 4.51124 5.86444 0.009667 0.005158 0.011528
4.47753 4.48789 2.34236 0.006811 0.003384 -0.012443
6.59709 14.94889 0.47855 -0.000420 0.016865 0.000895
4.51756 15.09541 8.02892 0.096551 -0.320109 0.178869
6.39258 4.48387 0.44208 0.004845 0.006011 0.012949
4.47677 4.51894 7.74695 0.009791 0.007184 -0.010189
0.09410 15.02032 1.63801 0.001569 0.030899 0.021876
7.15148 4.43414 6.51890 -0.003685 -0.002540 -0.003803
1.40127 4.39820 1.68833 -0.003241 -0.001909 0.003759
2.01794 15.03000 1.14462 -0.015879 0.032283 0.020925
0.27766 15.69944 7.91792 -0.179653 0.258598 -0.107896
7.14998 4.40097 1.09671 -0.003732 -0.002378 -0.003928
1.40720 4.44260 7.09223 -0.004431 -0.000132 0.006976
7.20889 15.72020 5.61731 0.023203 0.137405 -0.047973
3.93342 15.02656 1.65028 -0.003403 0.035203 0.000974
3.32073 4.42609 6.51521 -0.005038 0.003258 -0.005042
5.23473 4.40455 1.68773 -0.002749 -0.001982 0.003543
5.83885 15.03880 1.13968 -0.017746 0.021463 0.007940
3.31793 4.40165 1.09770 -0.001819 -0.002430 -0.001491
5.23706 4.43860 7.09356 -0.002904 -0.001906 0.005085
3.24389 19.12905 7.17841 -0.046373 -0.530494 -0.045878
3.69112 17.36454 6.66766 -0.021913 0.108296 -0.300006
6.17256 17.18445 7.77654 -0.090336 -0.198579 0.020858
2.61945 17.21456 4.14734 0.153447 -0.033373 0.005510
4.16869 17.31388 9.34040 -0.118925 0.155309 0.208215
1.03038 16.99706 6.09094 0.064539 -0.092371 -0.054823
3.17644 20.04232 7.39161 -0.087261 0.586758 0.157288
4.62550 18.08032 5.80112 0.033685 0.032106 -0.213795
-----------------------------------------------------------------------------------
total drift: 0.046616 0.008777 0.010907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6865602034 eV
energy without entropy= -445.6897669342 energy(sigma->0) = -445.68762911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.723 0.927 0.057 1.707
2 0.722 0.929 0.061 1.713
3 0.723 0.927 0.057 1.707
4 0.722 0.934 0.062 1.719
5 0.705 0.923 0.155 1.782
6 0.707 0.932 0.150 1.790
7 0.724 0.938 0.059 1.721
8 0.706 0.915 0.147 1.768
9 0.723 0.944 0.060 1.727
10 0.706 0.916 0.147 1.770
11 0.629 0.953 0.485 2.067
12 0.724 0.929 0.058 1.711
13 0.722 0.934 0.062 1.718
14 0.724 0.925 0.057 1.706
15 0.722 0.921 0.060 1.704
16 0.709 0.922 0.148 1.778
17 0.706 0.926 0.157 1.789
18 0.723 0.927 0.057 1.707
19 0.706 0.917 0.148 1.771
20 0.724 0.920 0.056 1.700
21 0.706 0.914 0.147 1.768
22 0.723 0.927 0.057 1.707
23 0.722 0.927 0.061 1.710
24 0.723 0.927 0.057 1.707
25 0.722 0.933 0.062 1.717
26 0.709 0.911 0.144 1.765
27 0.708 0.930 0.151 1.788
28 0.723 0.949 0.061 1.733
29 0.706 0.915 0.147 1.768
30 0.723 0.942 0.060 1.725
31 0.706 0.917 0.148 1.770
32 0.724 0.928 0.057 1.709
33 0.722 0.934 0.062 1.718
34 0.724 0.927 0.057 1.708
35 0.722 0.925 0.061 1.708
36 0.708 0.939 0.153 1.800
37 0.706 0.906 0.147 1.759
38 0.722 0.930 0.058 1.710
39 0.706 0.917 0.148 1.771
40 0.722 0.924 0.057 1.703
41 0.706 0.915 0.147 1.768
42 0.628 0.959 0.493 2.079
43 1.240 2.962 0.006 4.208
44 1.247 2.932 0.009 4.188
45 1.247 2.931 0.009 4.187
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.250 2.934 0.011 4.195
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.187
51 1.246 2.937 0.010 4.193
52 1.248 2.932 0.009 4.189
53 1.247 2.931 0.009 4.187
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.236 2.968 0.005 4.209
57 1.247 2.931 0.009 4.187
58 1.247 2.931 0.009 4.187
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.138 0.006 0.000 0.144
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.151 0.006 0.000 0.157
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.008 0.001 0.153
74 0.989 2.060 0.019 3.068
75 1.474 3.750 0.006 5.230
76 1.476 3.748 0.006 5.229
77 1.475 3.751 0.006 5.233
78 1.474 3.752 0.005 5.231
79 1.472 3.753 0.008 5.233
80 1.494 3.635 0.010 5.139
--------------------------------------------------
tot 61.81 110.47 4.99 177.27
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 710.717
User time (sec): 709.189
System time (sec): 1.528
Elapsed time (sec): 710.830
Maximum memory used (kb): 1566512.
Average memory used (kb): N/A
Minor page faults: 157082
Major page faults: 0
Voluntary context switches: 7831